CID 71464599

Grixazone a

Structural Information

Molecular Formula
C18H15N3O6S
SMILES
CC(=O)N[C@@H](CSC1=C(C(=O)C=C2C1=NC3=C(O2)C=CC(=C3)C=O)N)C(=O)O
InChI
InChI=1S/C18H15N3O6S/c1-8(23)20-11(18(25)26)7-28-17-15(19)12(24)5-14-16(17)21-10-4-9(6-22)2-3-13(10)27-14/h2-6,11H,7,19H2,1H3,(H,20,23)(H,25,26)/t11-/m0/s1
InChIKey
CBXHEDPBKOZZSI-NSHDSACASA-N
Compound name
(2R)-2-acetamido-3-(2-amino-8-formyl-3-oxophenoxazin-1-yl)sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

0
Patents

401.06815 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.075426 188.7
[M+Na]+ 424.057368 195.8
[M-H]- 400.060874 191.6
[M+NH4]+ 419.101973 197.6
[M+K]+ 440.031308 192.9
[M+H-H2O]+ 384.065410 180.6
[M+HCOO]- 446.066351 200.8
[M+CH3COO]- 460.082001 226.2
[M+Na-2H]- 422.042816 191.2
[M]+ 401.06760142 194.2
[M]- 401.06869858 194.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.